CID 3726523

3-bromo-5-chloro-4-hydroxybenzaldehyde

Structural Information

Molecular Formula
C7H4BrClO2
SMILES
C1=C(C=C(C(=C1Cl)O)Br)C=O
InChI
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
InChIKey
ITSXSHQWMYYQQY-UHFFFAOYSA-N
Compound name
3-bromo-5-chloro-4-hydroxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

233.90833 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.91561 133.7
[M+Na]+ 256.89755 148.4
[M-H]- 232.90105 139.7
[M+NH4]+ 251.94215 156.1
[M+K]+ 272.87149 135.5
[M+H-H2O]+ 216.90559 135.6
[M+HCOO]- 278.90653 151.2
[M+CH3COO]- 292.92218 183.6
[M+Na-2H]- 254.88300 141.2
[M]+ 233.90778 154.6
[M]- 233.90888 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe